Crystallography Open Database

Information card for entry 4334897

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Structure parameters

Formula	C12 H8 N4 Se
Calculated formula	C12 H8 N4 Se
SMILES	[se]1c(nnc1c1ncccc1)c1ncccc1
Title of publication	Thermal Spin Crossover and LIESST Effect Observed in Complexes [Fe(LCh)2(NCX)2] [LCh= 2,5-Di(2-Pyridyl)-1,3,4-Chalcadiazole; Ch = O, S, Se; X = S, Se, BH3]
Authors of publication	Julia Klingele; Dominic Kaase; Maximilian Schmucker; Yanhua Lan; Guillaume Chastanet; Jean-François Létard
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6000 - 6010
a	6.3904 ± 0.0002 Å
b	15.6912 ± 0.0004 Å
c	11.2513 ± 0.0003 Å
α	90°
β	101.146 ± 0.001°
γ	90°
Cell volume	1106.92 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334897.cif
179451	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/48.	4334897.cif
100781	2014-02-07	cif/ Adding structures of 4334897 via cif-deposit CGI script.	4334897.cif